Floctafenine - Moligand™, ≥98% , CAS No.23779-99-9

CAS: 23779-99-9 Cat. No.: F693341 Molecular Weight: 406.36 EC Number: 245-881-4 PubChem CID: 3360

GRADE & PURITY Moligand™, ≥98%

Synonyms

2,3-Dihydroxypropyl 2-((8-(trifluoromethyl)quinolin-4-yl)amino)benzoate | RU 15750 | R-4318

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Floctafenine, a nonsteroidal anti-inflammatory agent (NSAID), acts as an effective analgesic agent[1][2]. Floctafenine is an inhibitor of COX-1 and COX-2 activities in vitro,showing a slightly higher potency towards COX-I. Floctafenine is used for the research of short term pain research.

Specifications

Synonyms

2, 3-Dihydroxypropyl 2-((8-(trifluoromethyl)quinolin-4-yl)amino)benzoate | RU 15750 | R-4318

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
• IUPAC Name: 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
• InChIKey: APQPGQGAWABJLN-UHFFFAOYSA-N
• INCHI: 1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
• PubChem CID: 3360
• Molecular Weight: 406.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives Aminopyridines and derivatives Glycerolipids Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Secondary alcohols 1,2-diols Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Secondary amines Organic oxides Hydrocarbon derivatives Alkyl fluorides Primary alcohols Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Aminopyridine - Glycerolipid - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary alcohol - Amino acid or derivatives - 1,2-diol - Carboxylic acid ester - Secondary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Alkyl halide - Alkyl fluoride - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 406.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 406.114 Da
• Monoisotopic Mass: 406.114 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1